5-[(3-fluoro-4-methylphenyl)methyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine

• ChemBase编号: 643973
• 分子式: C20H20FN3
• 平均质量: 321.3913032
• 单一同位素质量: 321.16412588
• SMILES: n1c2c([nH]c1c1ccccc1)CCN(C2)Cc1cc(c(cc1)C)F
• Canonical SMILES: Cc1ccc(cc1F)CN1CCc2c(C1)nc([nH]2)c1ccccc1
• InChI: InChI=1S/C20H20FN3/c1-14-7-8-15(11-17(14)21)12-24-10-9-18-19(13-24)23-20(22-18)16-5-3-2-4-6-16/h2-8,11H,9-10,12-13H2,1H3,(H,22,23)
• InChIKey: YEEYQQQJJRRNMW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3-fluoro-4-methylphenyl)methyl]-2-phenyl-1H,4H,5H,6H,7H-imidazo[4,5-c]pyridine
• IUPAC传统名: 5-[(3-fluoro-4-methylphenyl)methyl]-2-phenyl-1H,4H,6H,7H-imidazo[4,5-c]pyridine
• 别名: 5-(3-fluoro-4-methylbenzyl)-2-phenyl-4,5,6,7-tetrahydro-1H-imidazo[4,5-c]pyridine

理论计算性质

JChem

• Acid pKa: 12.25607
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.2147927
• LogD (pH = 7.4): 3.7945166
• Log P: 4.0141993
• 摩尔折射率: 105.3026 cm^3
• 极化性: 36.505833 Å^3
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 2
• 质子供体: 1
• Log P: 3.67
• LOG S: -3.67
• 极化表面积: 31.92 Å^2
• 可自由旋转的化学键: 3